dicopper;tetrakis(acridine-9-carboxylate);methanol

C58H40Cu2N4O10 — CID 139129960

IUPACdicopper;tetrakis(acridine-9-carboxylate);methanol
SMILESCO.CO.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.[Cu+2].[Cu+2]
InChIInChI=1S/4C14H9NO2.2CH4O.2Cu/c4*16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-2;;/h4*1-8H,(H,16,17);2*2H,1H3;;/q;;;;;;2*+2/p-4
InChIKeyUGMUWQBZZFHNDK-UHFFFAOYSA-J
MW1080.07 g/mol
LogP6.22
Rot. Bonds4

About dicopper;tetrakis(acridine-9-carboxylate);methanol

dicopper;tetrakis(acridine-9-carboxylate);methanol (PubChem CID 139129960) has the molecular formula C58H40Cu2N4O10 and a molecular weight of 1080.07 g/mol. Its IUPAC name is dicopper;tetrakis(acridine-9-carboxylate);methanol.

Molecular Properties

Compound Namedicopper;tetrakis(acridine-9-carboxylate);methanol
PubChem CID139129960
Molecular FormulaC58H40Cu2N4O10
Molecular Weight1080.07 g/mol
Exact Mass1078.13
IUPAC Namedicopper;tetrakis(acridine-9-carboxylate);methanol
SMILESCO.CO.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.[Cu+2].[Cu+2]
InChIInChI=1S/4C14H9NO2.2CH4O.2Cu/c4*16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-2;;/h4*1-8H,(H,16,17);2*2H,1H3;;/q;;;;;;2*+2/p-4
InChIKeyUGMUWQBZZFHNDK-UHFFFAOYSA-J
XLogP6.22
TPSA252.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.07
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(acridine-9-carboxylate);methanol?
The IUPAC name of dicopper;tetrakis(acridine-9-carboxylate);methanol (CID 139129960) is dicopper;tetrakis(acridine-9-carboxylate);methanol.
What is the SMILES notation for dicopper;tetrakis(acridine-9-carboxylate);methanol?
The canonical SMILES for dicopper;tetrakis(acridine-9-carboxylate);methanol is CO.CO.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.O=C([O-])c1c2ccccc2nc2ccccc12.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(acridine-9-carboxylate);methanol?
The InChIKey is UGMUWQBZZFHNDK-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H9NO2.2CH4O.2Cu/c4*16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-2;;/h4*1-8H,(H,16,17);2*2H,1H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(acridine-9-carboxylate);methanol?
dicopper;tetrakis(acridine-9-carboxylate);methanol has a molecular weight of 1080.07 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(acridine-9-carboxylate);methanol is sourced from PubChem (CID 139129960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).